1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one

C21H25FN4O2 — CID 67416968

IUPAC1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cnccc2F)OC1(CCCN)c1ccccc1
InChIInChI=1S/C21H25FN4O2/c1-20(2,3)19(27)26-21(11-7-12-23,15-8-5-4-6-9-15)28-18(25-26)16-14-24-13-10-17(16)22/h4-6,8-10,13-14H,7,11-12,23H2,1-3H3
InChIKeyJOFCCZLWFVOEIN-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.38
Rot. Bonds5

About 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one

1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 67416968) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID67416968
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cnccc2F)OC1(CCCN)c1ccccc1
InChIInChI=1S/C21H25FN4O2/c1-20(2,3)19(27)26-21(11-7-12-23,15-8-5-4-6-9-15)28-18(25-26)16-14-24-13-10-17(16)22/h4-6,8-10,13-14H,7,11-12,23H2,1-3H3
InChIKeyJOFCCZLWFVOEIN-UHFFFAOYSA-N
XLogP3.38
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one (CID 67416968) is 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=C(c2cnccc2F)OC1(CCCN)c1ccccc1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JOFCCZLWFVOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-20(2,3)19(27)26-21(11-7-12-23,15-8-5-4-6-9-15)28-18(25-26)16-14-24-13-10-17(16)22/h4-6,8-10,13-14H,7,11-12,23H2,1-3H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 384.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67416968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).